7-N,9,9-trimethyl-2-N-(8-methyldibenzothiophen-2-yl)-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]fluorene-2,7-diamine

C42H33F3N2S — CID 23593265

IUPAC7-N,9,9-trimethyl-2-N-(8-methyldibenzothiophen-2-yl)-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]fluorene-2,7-diamine
SMILESCc1ccc2sc3ccc(N(c4ccccc4)c4ccc5c(c4)C(C)(C)c4cc(N(C)c6ccc(C(F)(F)F)cc6)ccc4-5)cc3c2c1
InChIInChI=1S/C42H33F3N2S/c1-26-10-20-39-35(22-26)36-23-31(17-21-40(36)48-39)47(29-8-6-5-7-9-29)32-16-19-34-33-18-15-30(24-37(33)41(2,3)38(34)25-32)46(4)28-13-11-27(12-14-28)42(43,44)45/h5-25H,1-4H3
InChIKeyROCRYKHLULPTJB-UHFFFAOYSA-N
MW654.80 g/mol
LogP12.93
Rot. Bonds5

About 7-N,9,9-trimethyl-2-N-(8-methyldibenzothiophen-2-yl)-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]fluorene-2,7-diamine

7-N,9,9-trimethyl-2-N-(8-methyldibenzothiophen-2-yl)-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]fluorene-2,7-diamine (PubChem CID 23593265) has the molecular formula C42H33F3N2S and a molecular weight of 654.80 g/mol. Its IUPAC name is 7-N,9,9-trimethyl-2-N-(8-methyldibenzothiophen-2-yl)-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]fluorene-2,7-diamine.

Molecular Properties

Compound Name7-N,9,9-trimethyl-2-N-(8-methyldibenzothiophen-2-yl)-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]fluorene-2,7-diamine
PubChem CID23593265
Molecular FormulaC42H33F3N2S
Molecular Weight654.80 g/mol
Exact Mass654.23
IUPAC Name7-N,9,9-trimethyl-2-N-(8-methyldibenzothiophen-2-yl)-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]fluorene-2,7-diamine
SMILESCc1ccc2sc3ccc(N(c4ccccc4)c4ccc5c(c4)C(C)(C)c4cc(N(C)c6ccc(C(F)(F)F)cc6)ccc4-5)cc3c2c1
InChIInChI=1S/C42H33F3N2S/c1-26-10-20-39-35(22-26)36-23-31(17-21-40(36)48-39)47(29-8-6-5-7-9-29)32-16-19-34-33-18-15-30(24-37(33)41(2,3)38(34)25-32)46(4)28-13-11-27(12-14-28)42(43,44)45/h5-25H,1-4H3
InChIKeyROCRYKHLULPTJB-UHFFFAOYSA-N
XLogP12.93
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.80
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-N,9,9-trimethyl-2-N-(8-methyldibenzothiophen-2-yl)-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]fluorene-2,7-diamine?
The IUPAC name of 7-N,9,9-trimethyl-2-N-(8-methyldibenzothiophen-2-yl)-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]fluorene-2,7-diamine (CID 23593265) is 7-N,9,9-trimethyl-2-N-(8-methyldibenzothiophen-2-yl)-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]fluorene-2,7-diamine.
What is the SMILES notation for 7-N,9,9-trimethyl-2-N-(8-methyldibenzothiophen-2-yl)-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]fluorene-2,7-diamine?
The canonical SMILES for 7-N,9,9-trimethyl-2-N-(8-methyldibenzothiophen-2-yl)-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]fluorene-2,7-diamine is Cc1ccc2sc3ccc(N(c4ccccc4)c4ccc5c(c4)C(C)(C)c4cc(N(C)c6ccc(C(F)(F)F)cc6)ccc4-5)cc3c2c1.
What is the InChIKey of 7-N,9,9-trimethyl-2-N-(8-methyldibenzothiophen-2-yl)-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]fluorene-2,7-diamine?
The InChIKey is ROCRYKHLULPTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33F3N2S/c1-26-10-20-39-35(22-26)36-23-31(17-21-40(36)48-39)47(29-8-6-5-7-9-29)32-16-19-34-33-18-15-30(24-37(33)41(2,3)38(34)25-32)46(4)28-13-11-27(12-14-28)42(43,44)45/h5-25H,1-4H3.
What are the key properties of 7-N,9,9-trimethyl-2-N-(8-methyldibenzothiophen-2-yl)-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]fluorene-2,7-diamine?
7-N,9,9-trimethyl-2-N-(8-methyldibenzothiophen-2-yl)-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]fluorene-2,7-diamine has a molecular weight of 654.80 g/mol, XLogP of 12.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N,9,9-trimethyl-2-N-(8-methyldibenzothiophen-2-yl)-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]fluorene-2,7-diamine is sourced from PubChem (CID 23593265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).